[2-adamantylcarbonylsulfanyl-(5-ethynylpyridin-2-yl)methyl] 2-methyladamantane-1-carboxylate

Systemtic Name: [2-adamantylcarbonylsulfanyl-(5-ethynylpyridin-2-yl)methyl] 2-methyladamantane-1-carboxylate Openeye Name: [adamantane-2-carbonylsulfanyl-(5-ethynyl-2-pyridyl)methyl] 2-methyladamantane-1-carboxylate CAS Name: 2-methyl-1-adamantanecarboxylic acid [[[2-adamantyl(oxo)methyl]thio]-(5-ethynyl-2-pyridinyl)methyl] ester IUPAC Name: [adamantane-2-carbonylsulfanyl-(5-ethynylpyridin-2-yl)methyl] 2-methyladamantane-1-carboxylate Traditional Name: 2-methyladamantane-1-carboxylic acid [(adamantane-2-carbonylthio)-(5-ethynyl-2-pyridyl)methyl] ester Formula: C31H37NO3S MolecularWeight: 503.69538

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2CC3CC(C2)CC1(C3)C(=O)OC(C4=NC=C(C=C4)C#C)SC(=O)C5C6CC7CC(C6)CC5C7

Isomeric SMILES

CC1C2CC3CC(C2)CC1(C3)C(=O)OC(C4=NC=C(C=C4)C#C)SC(=O)C5C6CC7CC(C6)CC5C7

InChI

InChI=1S/C31H37NO3S/c1-3-18-4-5-26(32-16-18)29(36-28(33)27-24-8-19-6-20(10-24)11-25(27)9-19)35-30(34)31-14-21-7-22(15-31)13-23(12-21)17(31)2/h1,4-5,16-17,19-25,27,29H,6-15H2,2H3